6-{4-[3-(3,5-dimethylphenyl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 595781
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N4O/c1-16-11-17(2)13-18(12-16)4-6-21(26)25-9-7-24(8-10-25)20-5-3-19(14-22)15-23-20/h3,5,11-13,15H,4,6-10H2,1-2H3
• InChIKey: FPJNWESYHXXEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(3,5-dimethylphenyl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(3,5-dimethylphenyl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[3-(3,5-dimethylphenyl)propanoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.63

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6934965
• LogD (pH = 7.4): 3.6939306
• Log P: 3.693936
• 摩尔折射率: 104.0914 cm^3
• 极化性: 38.893887 Å^3
• 极化表面积: 60.23 Å^2